固-固界面广泛存在于自然界和社会生产的各种材料中，对材料本征的物理化学性质具有重要的调控作用。确定界面的结构是深入开展界面研究的前提和基础。目前，完全通过实验手段来确定界面的结构还存在着困难和挑战，发展理论界面结构搜索方法十分必要。近年来，基于全局优化算法的理论材料结构搜索方法取得了长足的发展，在材料的结构确定中发挥了重要作用。项目负责人作为主要成员之一，将群体智能理论与多种结构处理方法相结合，发展了CALYPSO结构搜索与设计方法，可以高效的开展三维晶体、二维层状材料和表面重构、零维纳米团簇的结构搜索，成为国际结构预测领域的重要方法之一。本项目拟基于CALYPSO方法的主要思想，从固-固界面结构的产生和演化等几方面入手，发展固-固界面结构预测新方法，并编制具有自主知识产权的界面结构预测程序，集成于CALYPSO软件包，开展若干典型界面体系的研究工作，以期获得对界面物理和化学的新认知。

Solid-solid interface existing in nature has strong influence on the properties of materials. Interface structure determination is the key problem in the interface research. However, identifying the interface structure based on the experimental technique remains difficulty and challenge. So identifying the interface structure theoretically is crucial. In recent years, atomistic structure prediction techniques have a great development and solve many important structural problems. The project leader has developed the CALYPSO structure prediction method, which contains particle swarm optimization algorithm and several structure processing techniques. This method has been applied to 3D crystal, 2D layer and surface structure, 0D cluster. Currently, it has become one of major structural prediction methods. This project is trying to develop the interface structure prediction method and code it into the CALYPSO software. Later on, the newly developed method will be applied to several typical interface systems. We aim to establish new chemical and physical insights on interface systems.